Temperature MD

Message

fegg7502 · #1 Post by **fegg7502** » Thu Oct 16, 2008 8:32 am

-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| VASP found 192 degrees of freedom |
| the temperature will equal 2*E(kin)/ (degrees of freedom) |
| this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
| The new definition is more consistent |
| |
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What is the mean of this warning? How to deal with it ? Any reply will be appreciated.

#2 Post by **admin** » Thu Oct 16, 2008 9:01 am

simply ignore it. As written in the warning anyway, it is just a hint that the way the number of degrees of freedom is calculated has been changed compared to older vasp releases.

fegg7502 · #3 Post by **fegg7502** » Thu Oct 16, 2008 9:32 am

Thank you very much.But I meet another problem when I caculate the MD with VASP. At the end of running, it is not terminat normally, but with
p0_30237: p4_error: interrupt SIGSEGV: 11
rm_l_1_30250: (1709.467517) net_send: could not write to fd=5, errno = 32
forrtl: error (69): process interrupted (SIGINT)
p1_30241: (1709.467517) net_send: could not write to fd=5, errno = 32
p0_30237: (1711.548285) net_send: could not write to fd=4, errno = 32
What is the meaning of that ? How can I deal with it.

#4 Post by **admin** » Thu Oct 16, 2008 10:25 am

sorry, this is a networking problem of your system, not related to vasp
directly. Ask your sys admin to check the communication between the nodes.